GENERAL INFO

Title: 000032898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -468.832240621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8362 -0.6601 1.0415 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1357 -70.1698 -71.5190 4.8329 -7.6054 -1.4419

JOB |

Energies

Energy Value Units
SCF Done: -468.832236826 Eh
Zero-point correction 0.301226 Eh
Thermal correction to Energy 0.316428 Eh
Thermal correction to Enthalpy 0.317372 Eh
Thermal correction to Gibbs Free Energy 0.257462 Eh
Sum of electronic and zero-point Energies -468.531011 Eh
Sum of electronic and thermal Energies -468.515809 Eh
Sum of electronic and thermal Enthalpies -468.514864 Eh
Sum of electronic and thermal Free Energies -468.574774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8461 0.6393 1.0370 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2546 -70.1475 -71.4425 4.6274 7.5371 1.5066

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